GENERAL INFO

Title: 000100095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 N 2 O 5
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -954.970477548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9292 4.8501 -0.2892 6.2487

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3215 -140.1953 -113.9473 -27.6363 3.5014 3.0823

JOB |

Energies

Energy Value Units
SCF Done: -954.970484165 Eh
Zero-point correction 0.340035 Eh
Thermal correction to Energy 0.362060 Eh
Thermal correction to Enthalpy 0.363004 Eh
Thermal correction to Gibbs Free Energy 0.287364 Eh
Sum of electronic and zero-point Energies -954.630449 Eh
Sum of electronic and thermal Energies -954.608424 Eh
Sum of electronic and thermal Enthalpies -954.607480 Eh
Sum of electronic and thermal Free Energies -954.683120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6582 -4.1620 0.1634 6.2488

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6712 -130.2847 -113.5884 -31.6856 -0.9700 -0.8329

Report data Creative Commons License
This HTML file Creative Commons License